LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -45.0575 0) to (22.527 45.0575 3.51812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94494 4.94494 3.51812 Created 330 atoms create_atoms CPU = 0.000169992 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94494 4.94494 3.51812 Created 330 atoms create_atoms CPU = 7.60555e-05 secs 330 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 19 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 654 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.365 | 5.365 | 5.365 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2807.6938 0 -2807.6938 48581.142 72 0 -2859.6613 0 -2859.6613 1344.8246 Loop time of 0.684432 on 1 procs for 72 steps with 654 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2807.69383258 -2859.65856667 -2859.66132332 Force two-norm initial, final = 70.4004 0.166526 Force max component initial, final = 23.7669 0.0290918 Final line search alpha, max atom move = 1 0.0290918 Iterations, force evaluations = 72 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66621 | 0.66621 | 0.66621 | 0.0 | 97.34 Neigh | 0.00933 | 0.00933 | 0.00933 | 0.0 | 1.36 Comm | 0.0063269 | 0.0063269 | 0.0063269 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002568 | | | 0.38 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8867 ave 8867 max 8867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214708 ave 214708 max 214708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214708 Ave neighs/atom = 328.3 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.367 | 5.367 | 5.367 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -2859.6613 0 -2859.6613 1344.8246 7141.8401 73 0 -2859.6634 0 -2859.6634 308.20347 7146.1712 Loop time of 0.020443 on 1 procs for 1 steps with 654 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2859.66132332 -2859.66132332 -2859.6634381 Force two-norm initial, final = 8.1201 2.83575 Force max component initial, final = 7.98919 2.78876 Final line search alpha, max atom move = 0.000125169 0.000349066 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019926 | 0.019926 | 0.019926 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000366 | | | 1.79 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213828 ave 213828 max 213828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213828 Ave neighs/atom = 326.954 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.505 | 5.505 | 5.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2859.6634 0 -2859.6634 308.20347 Loop time of 9.53674e-07 on 1 procs for 0 steps with 654 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213580 ave 213580 max 213580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213580 Ave neighs/atom = 326.575 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.505 | 5.505 | 5.505 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2859.6634 -2859.6634 22.538538 90.114903 3.5184474 308.20347 308.20347 109.05717 1440.8528 -625.29954 2.1935674 137.47452 Loop time of 9.53674e-07 on 1 procs for 0 steps with 654 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106790 ave 106790 max 106790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213580 ave 213580 max 213580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213580 Ave neighs/atom = 326.575 Neighbor list builds = 0 Dangerous builds = 0 654 -2859.66343810436 eV 2.19356743705306 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00